Tag Results

Items tagged with "qsar" (6)

Note: some items may not be visible to you, due to viewing permissions.

Workflows (6)

Taverna 1 Original Uploader Thomasku	QSAR workflow to measure the time used for calculating different qsar properties (v1) Created: 29/08/08 @ 13:31:12 \| Last updated: 29/08/08 @ 13:40:52 Credits: Thomasku License: Creative Commons Attribution-Share Alike 3.0 Unported License This workflow loads molecules from a database. Each molecule goes through the atom typing, gets its explecite hydrogens and the detection of the hueckel aromaticity. After that different qsar properties will be calculated. The output of this workflow will be a qsar vector as a csv file and a file which contains the time needed to calculate each qsar property. Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 124 times \| Downloaded: 97 times Tags (5): aromaticity detection \| atomtyping \| cdk-taverna \| qsar \| time distribution	View Download (v1)
Taverna 1 Original Uploader Thomasku	Calculation of molecular descriptors for molecules loaded from database (v1) Created: 15/11/08 @ 15:12:05 Credits: Thomasku License: Creative Commons Attribution-Share Alike 3.0 Unported License This workflow loads iteratively molecules from a database. For each molecule the atom typse are perceived before the hydrogens are added and the aromaticity is detected. Than the QSAR worker calculates the selected descriptors. The result of this calculation is stored in database table. Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 107 times \| Downloaded: 41 times Tags (9): aromaticity detection \| atom typing \| cdk-taverna \| iterative molecule from database loading \| loading molecules from database \| pgchem::tigress \| postgres \| qsar \| save qsar vector in database	View Download (v1)
Taverna 1 Original Uploader Thomasku	ART2A Classification Workflow (v1) Created: 17/11/08 @ 13:48:19 Credits: Thomasku License: Creative Commons Attribution-Share Alike 3.0 Unported License This workflow loads a vector from a database and performs an ART2A classification. The ART2A classificator contains various options which are changeable within the stored workflow configuration file. There is no UI for these content available. Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 40 times \| Downloaded: 31 times Tags (5): art2a \| cdk-taverna \| classification \| loading vector from database \| qsar	View Download (v1)
SPARQL Original Uploader Annsofie Anderssson	SPARQL query for QSAR data (v1) Created: 16/03/10 @ 11:26:40 Credits: Annsofie Anderssson License: Creative Commons Attribution-Share Alike 3.0 Unported License This query collects valuable data such as activity-, assay-, target-id's, confidence values, SMILES, activity values and units for QSAR projects. Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 18 times \| Downloaded: 20 times Tags (4): chembl \| qsar \| rdf \| sparql	View Download (v1)
Bioclipse Scripting Language Original Uploader Egon Willighagen	Calculate molecular descriptors with OpenTox services (v1) Created: 30/10/10 @ 17:03:27 \| Last updated: 30/10/10 @ 17:03:31 Credits: Egon Willighagen License: Creative Commons Attribution-Share Alike 3.0 Unported License Queries an OpenTox ontology server for available molecular descriptor, picks one, and calculates the descriptor value for a few molecules. Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 16 times \| Downloaded: 8 times Tags (10): bioclipse \| cheminformatics \| descriptor \| molecular \| ontology \| opentox \| qsar \| rdf \| services \| toxicology	View Download (v1)
Bioclipse Scripting Language Original Uploader Egon Willighagen	Run OpenTox models on local data. (v1) Created: 13/11/10 @ 14:09:43 \| Last updated: 13/11/10 @ 14:09:45 Credits: Egon Willighagen License: Creative Commons Attribution-Share Alike 3.0 Unported License Runs a remote OpenTox model to predict properties for local data which is uploaded on the fly. Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 15 times \| Downloaded: 10 times Tags (6): cheminformatics \| data \| model \| opentox \| qsar \| toxicology	View Download (v1)